3-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1,1,1-trifluoropropan-2-one;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]acetic acid;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]-N,N-dimethylacetamide

C53H65F3N10O4S3 — CID 118129696

About 3-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1,1,1-trifluoropropan-2-one;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]acetic acid;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]-N,N-dimethylacetamide

3-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1,1,1-trifluoropropan-2-one;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]acetic acid;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]-N,N-dimethylacetamide (PubChem CID 118129696) has the molecular formula C53H65F3N10O4S3 and a molecular weight of 1059.36 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1,1,1-trifluoropropan-2-one;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]acetic acid;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 3-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1,1,1-trifluoropropan-2-one;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]acetic acid;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]-N,N-dimethylacetamide
• PubChem CID: 118129696
• Molecular Formula: C53H65F3N10O4S3
• Molecular Weight: 1059.36 g/mol
• Exact Mass: 1058.43
• IUPAC Name: 3-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1,1,1-trifluoropropan-2-one;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]acetic acid;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)Cc1nc(NCC2CC2)c2c3c(sc2n1)CCCCC3.O=C(Cc1nc(NCC2CC2)c2c3c(sc2n1)CCCC3)C(F)(F)F.O=C(O)Cc1nc(NCC2CC2)c2c3c(sc2n1)CCCCC3
• InChI: InChI=1S/C19H26N4OS.C17H18F3N3OS.C17H21N3O2S/c1-23(2)16(24)10-15-21-18(20-11-12-8-9-12)17-13-6-4-3-5-7-14(13)25-19(17)22-15;18-17(19,20)12(24)7-13-22-15(21-8-9-5-6-9)14-10-3-1-2-4-11(10)25-16(14)23-13;21-14(22)8-13-19-16(18-9-10-6-7-10)15-11-4-2-1-3-5-12(11)23-17(15)20-13/h12H,3-11H2,1-2H3,(H,20,21,22);9H,1-8H2,(H,21,22,23);10H,1-9H2,(H,21,22)(H,18,19,20)
• InChIKey: CEQGLKFCHIGWFR-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 188.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.36
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1,1,1-trifluoropropan-2-one;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]acetic acid;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]-N,N-dimethylacetamide?

The IUPAC name of 3-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1,1,1-trifluoropropan-2-one;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]acetic acid;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]-N,N-dimethylacetamide (CID 118129696) is 3-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1,1,1-trifluoropropan-2-one;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]acetic acid;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 3-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1,1,1-trifluoropropan-2-one;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]acetic acid;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]-N,N-dimethylacetamide?

The canonical SMILES for 3-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1,1,1-trifluoropropan-2-one;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]acetic acid;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1nc(NCC2CC2)c2c3c(sc2n1)CCCCC3.O=C(Cc1nc(NCC2CC2)c2c3c(sc2n1)CCCC3)C(F)(F)F.O=C(O)Cc1nc(NCC2CC2)c2c3c(sc2n1)CCCCC3.

What is the InChIKey of 3-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1,1,1-trifluoropropan-2-one;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]acetic acid;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]-N,N-dimethylacetamide?

The InChIKey is CEQGLKFCHIGWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.C17H18F3N3OS.C17H21N3O2S/c1-23(2)16(24)10-15-21-18(20-11-12-8-9-12)17-13-6-4-3-5-7-14(13)25-19(17)22-15;18-17(19,20)12(24)7-13-22-15(21-8-9-5-6-9)14-10-3-1-2-4-11(10)25-16(14)23-13;21-14(22)8-13-19-16(18-9-10-6-7-10)15-11-4-2-1-3-5-12(11)23-17(15)20-13/h12H,3-11H2,1-2H3,(H,20,21,22);9H,1-8H2,(H,21,22,23);10H,1-9H2,(H,21,22)(H,18,19,20).

What are the key properties of 3-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1,1,1-trifluoropropan-2-one;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]acetic acid;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]-N,N-dimethylacetamide?

3-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1,1,1-trifluoropropan-2-one;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]acetic acid;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]-N,N-dimethylacetamide has a molecular weight of 1059.36 g/mol, XLogP of 10.89, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1,1,1-trifluoropropan-2-one;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]acetic acid;2-[3-(cyclopropylmethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 118129696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).